CID 155904679

2173999-96-5

Structural Information

Molecular Formula
C6H7F3O2
SMILES
C1C[C@@H]([C@H]1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H7F3O2/c7-6(8,9)4-2-1-3(4)5(10)11/h3-4H,1-2H2,(H,10,11)/t3-,4-/m0/s1
InChIKey
SDOPWTZUKAGTRM-IMJSIDKUSA-N
Compound name
(1S,2S)-2-(trifluoromethyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.03981 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04709 130.3
[M+Na]+ 191.02903 136.8
[M-H]- 167.03253 129.0
[M+NH4]+ 186.07363 143.6
[M+K]+ 207.00297 138.5
[M+H-H2O]+ 151.03707 118.8
[M+HCOO]- 213.03801 145.9
[M+CH3COO]- 227.05366 179.0
[M+Na-2H]- 189.01448 133.5
[M]+ 168.03926 133.1
[M]- 168.04036 133.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.